6F9J
Crystal structure of Barley Beta-Amylase complexed with 4-O-alpha-D-mannopyranosyl-(1-deoxynojirimycin)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-05-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.976 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 73.200, 99.320, 64.530 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 73.200 - 1.670 |
R-factor | 0.1636 |
Rwork | 0.162 |
R-free | 0.19610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xfr |
RMSD bond length | 0.011 |
RMSD bond angle | 1.425 |
Data reduction software | XDS |
Data scaling software | Aimless (0.1.29) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 73.200 | 73.200 | 1.710 |
High resolution limit [Å] | 1.670 | 7.470 | 1.670 |
Rmerge | 0.059 | 0.028 | 1.041 |
Rmeas | 0.063 | 0.030 | 1.123 |
Rpim | 0.021 | 0.011 | 0.402 |
Number of reflections | 54088 | 675 | 4016 |
<I/σ(I)> | 18.9 | ||
Completeness [%] | 98.0 | 94.6 | 99.2 |
Redundancy | 8 | 7.2 | 7.5 |
CC(1/2) | 0.999 | 0.998 | 0.631 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 15% Polyacrylate, 100 mM Tris pH 8 |